10-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 552690
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cn2CCc3c2c(c1=O)ccc3)C
• InChI: InChI=1S/C22H28N2O3/c1-14(2)11-16-12-24(10-8-22(16,3)27)21(26)18-13-23-9-7-15-5-4-6-17(19(15)23)20(18)25/h4-6,13-14,16,27H,7-12H2,1-3H3/t16-,22+/m0/s1
• InChIKey: HTRIKDVYFXOLDT-KSFYIVLOSA-N

名称和登记号

名称

• IUPAC标准名: 10-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3075192
• LogD (pH = 7.4): 2.3075197
• Log P: 2.3075197
• 摩尔折射率: 106.7825 cm^3
• 极化性: 40.302956 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3